PubChemLite - Haterumaimide n (C22H32ClNO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](C[C@H](CC2(C)C)Cl)([C@H](C1=C)C[C@@H]([C@H]3CC(=O)NC3=O)O)C

InChI

InChI=1S/C22H32ClNO5/c1-11-15(7-16(26)14-6-19(27)24-20(14)28)22(5)10-13(23)9-21(3,4)18(22)8-17(11)29-12(2)25/h13-18,26H,1,6-10H2,2-5H3,(H,24,27,28)/t13-,14+,15-,16-,17-,18-,22+/m0/s1

InChIKey

TWAFDACXJSRHJO-PHVKILSFSA-N

Compound name

[(2S,4R,4aS,6S,8aS)-6-chloro-4-[(2S)-2-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-hydroxyethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	426.20418	197.2
[M+Na]+	448.18612	202.9
[M-H]-	424.18962	199.7
[M+NH4]+	443.23072	212.6
[M+K]+	464.16006	197.2
[M+H-H2O]+	408.19416	193.8
[M+HCOO]-	470.19510	200.1
[M+CH3COO]-	484.21075	224.2
[M+Na-2H]-	446.17157	190.7
[M]+	425.19635	194.6
[M]-	425.19745	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.20418

197.2

[M+Na]+

448.18612

202.9

[M-H]-

424.18962

199.7

[M+NH4]+

443.23072

212.6

[M+K]+

464.16006

197.2

[M+H-H2O]+

408.19416

193.8

[M+HCOO]-

470.19510

200.1

[M+CH3COO]-

484.21075

224.2

[M+Na-2H]-

446.17157

190.7

[M]+

425.19635

194.6

[M]-

425.19745

194.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Haterumaimide n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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